3-({1-[3-(3-fluorophenyl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 368949
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H23FN2O2/c22-19-6-2-3-15(13-19)7-8-20(25)24-10-9-17(14-24)11-16-4-1-5-18(12-16)21(23)26/h1-6,12-13,17H,7-11,14H2,(H2,23,26)
• InChIKey: HLDWZNFVKIEMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(3-fluorophenyl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[3-(3-fluorophenyl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[3-(3-fluorophenyl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0384567
• LogD (pH = 7.4): 3.0384574
• Log P: 3.0384574
• 摩尔折射率: 99.5856 cm^3
• 极化性: 37.62124 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.35
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6